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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Liquid-like spin dynamics in a hybrid Heisenberg-Ising antiferromagnet

Two-dimensional (2D) materials and their heterostructures enable unconventional electronic properties and functionalities not accessible in their bulk counterparts. This approach is now being extended to magnetic materials to engineer their spin structures and magnetic fields produced by them. However, spin dynamics of 2D magnetic heterostructures remain largely unexplored. Here, we demonstrate that heterointerfacing Heisenberg square-lattice antiferromagnet (AF) Sr 2 IrO 4 with its bilayer variant Ising AF Sr 3 Ir 2 O 7 in a superlattice leads to liquid-like spin dynamics in the former, characterized by slow recovery of the AF order after its transient suppression by an optical pump, and complete absence of spin waves except in an immediate vicinity of the ordering wavevector. Instead, the spin excitation spectra are dominated by isotropic continua, which in previous works have been interpreted as fractional spin excitations, or spinons, that extends to unprecedentedly low energies. Thus, our results provide a pathway to frustrated magnetism in square lattices by heterointerfacing two distinct types of AFs.

RIXS↗
DOE OSTI2025

Dark-field x-ray microscopy for 2D and 3D imaging of microstructural dynamics at the European x-ray free-electron laser

Dark field x-ray microscopy (DXFM) can visualize microstructural distortions in bulk crystals. Using the femtosecond x-ray pulses generated by x-ray free-electron lasers (XFELs), DFXM can achieve sub-μm spatial resolution and <100 fs time resolution simultaneously. In this paper, we demonstrate ultrafast DFXM measurements at the European XFEL to visualize an optically driven longitudinal strain wave propagating through a diamond single crystal. We also present two DFXM scanning modalities that are new to the XFEL sources: spatial 3D and 2D axial-strain scans with sub-μm spatial resolution. With this progress in XFEL-based DFXM, we discuss new opportunities to study multi-timescale spatiotemporal dynamics of microstructures.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Method of exhaust cleanup from combustion processes using mixed-metal oxide based catalysts

One or more embodiments relates to a method of catalytically converting a reactant gas mixture for pollution abatement of products of hydrocarbon fuel combustion. The method provides substituted mixed-metal oxides where catalytically active metals are substituted within the crystal lattice to create an active and well dispersed metal catalyst available to convert the reactant gas mixture. Embodiments may be used with gasoline and diesel fueled internal combustion engine exhaust, although specific embodiments may differ somewhat for each.

02 PETROLEUM↗
DOE OSTI2021

Mixed-metal oxide based catalysts

One or more embodiments relates to a method of catalytically converting a reactant gas mixture for pollution abatement of products of hydrocarbon fuel combustion. The method provides substituted mixed-metal oxides where catalytically active metals are substituted within the crystal lattice to create an active and well dispersed metal catalyst available to convert the reactant gas mixture. Embodiments may be used with gasoline and diesel fueled internal combustion engine exhaust, although specific embodiments may differ somewhat for each.

Berry, David A.↗
DOE OSTI2020

Contrasting SnTe–NaSbTe 2 and SnTe–NaBiTe 2 Thermoelectric Alloys: High Performance Facilitated by Increased Cation Vacancies and Lattice Softening

Defect chemistry is critical to designing high performance thermoelectric materials. In SnTe, the naturally large density of cation vacancies results in excessive hole doping and frustrates the ability to control the thermoelectric properties. Yet, recent work also associates the vacancies with suppressed sound velocities and low lattice thermal conductivity, underscoring the need to understand the interplay between alloying, vacancies, and the transport properties of SnTe. Here, we report solid solutions of SnTe with NaSbTe 2 and NaBiTe 2 (NaSn m SbTe m +2 and NaSn m BiTe m +2 , respectively) and focus on the impact of the ternary alloys on the cation vacancies and thermoelectric properties. We find introduction of NaSbTe 2 , but not NaBiTe 2 , into SnTe nearly doubles the natural concentration of Sn vacancies. Furthermore, DFT calculations suggest that both NaSbTe 2 and NaBiTe 2 facilitate valence band convergence and simultaneously narrow the band gap. These effects improve the power factors but also make the alloys more prone to detrimental bipolar diffusion. Indeed, the performance of NaSn m BiTe m +2 is limited by strong bipolar transport and only exhibits modest maximum ZTs ≈ 0.85 at 900 K. In NaSn m SbTe m +2 however, the doubled vacancy concentration raises the charge carrier density and suppresses bipolar diffusion, resulting in superior power factors than those of the Bi-containing analogues. Lastly, NaSbTe 2 incorporation lowers the sound velocity of SnTe to give glasslike lattice thermal conductivities. Facilitated by the favorable impacts of band convergence, vacancy-augmented hole concentration, and lattice softening, NaSn m SbTe m +2 reaches high ZT ≈ 1.2 at 800–900 K and a competitive average ZT avg of 0.7 over 300–873 K. The difference in ZT between two chemically similar compounds underscores the importance of intrinsic defects in engineering high-performance thermoelectrics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Wires, Solitons and the Big Bang. Final report

The overarching aim of the project was to improve our understanding of inflation and its end. The following were the main goals of the project: 1. Develop a novel statistical framework to understand particle production during inflation and reheating in scenarios with many poorly constrained components and calculate potential observational signatures. The goal was to be achieved in the following steps (i) Develop the theoretical framework (ii) Apply the framework to inflation and reheating 2. Develop analytical and numerical tools to explore the end of inflation and the energy transfer from inflation to daughter fields during reheating. The goal was to be achieved in two steps: (i) Characterize the eq. of state at the end of inflation using non-perturbative techniques and lattice simulations. (ii) Develop a novel numerical algorithm for gauge fields in a cosmological setting.

42 ENGINEERING↗
DOE OSTI2023

Stabilization of colloidal crystals engineered with nucleic acid

A post-synthetic method for stabilizing colloidal crystals programmed from nucleic acid is disclosed herein. In some embodiments, the method relies on Ag + ions to stabilize the particle-connecting nucleic acid duplexes within the crystal lattice, essentially transforming them from loosely bound structures to ones with very strong interparticle links. In some embodiments, the nucleic acid is DNA. Such crystals do not dissociate as a function of temperature like normal DNA or DNA-interconnected colloidal crystals, and they can be moved from water to organic media or the solid state, and stay intact. The Ag + -stabilization of the nucleic acid (e.g., DNA) bonds is accompanied by a nondestructive contraction of the lattice, and both the stabilization and contraction are reversible with the chemical extraction of the Ag + ions, e.g., by AgCl precipitation with NaCl.

Mirkin, Chad A.↗
DOE OSTI2020

Steric Impediment of Ion Migration Contributes to Improved Operational Stability of Perovskite Solar Cells

The operational instability of perovskite solar cells (PSCs) is understood to mainly originate from the migration of ionic species (or charged defects) under a potential gradient. Compositional engineering of the “A” site cation of the ABX3 perovskite structure has been shown to be an effective route to improve the stability of PSCs. Here, the effect of size-mismatch-induced lattice distortions on the ion migration energetics and operational stability of PSCs is investigated. It is determined that the size mismatch of the mixed “A” site composition films and devices leads to a steric effect to impede the migration pathways of ions to increase the activation energy of ion migration, which is demonstrated through multiple theoretical and experimental evidence. Consequently, the mixed composition devices exhibit significantly improved thermal stability under continuous heating at 85 °C and operational stability under continuous 1 sun illumination, with an extrapolated lifetime of 2011 h, compared to the 222 h of the reference device.

14 SOLAR ENERGY↗
DOE OSTI2025

Unusual Ferromagnetic Band Evolution and High Curie Temperature in Monolayer 1T‐CrTe2 on Bilayer Graphene

2D van der Waals ferromagnets hold immense promise for spintronic applications due to their controllability and versatility. Despite their significance, the realization and in-depth characterization of ferromagnetic materials in atomically thin single layers, close to the true 2D limit, has been scarce. Here, a successful synthesis of monolayer (ML) 1T-CrTe2 is reported on a bilayer graphene (BLG) substrate via molecular beam epitaxy. Using angle-resolved photoemission spectroscopy and magneto-optical Kerr effect measurements, that the ferromagnetic transition is observed at the Curie temperature (TC) of 150 K in ML 1T-CrTe2 on BLG, accompanied by unconventional temperature-dependent band evolutions. The spectroscopic analysis and first-principle calculations reveal that the ferromagnetism may arise from Goodenough-Kanamori super-exchange and double-exchange interactions, enhanced by the lattice distortion and the electron doping from the BLG substrate. These findings provide pivotal insight into the fundamental understanding of mechanisms governing 2D ferromagnetism and offer a pathway for engineering higher TC in 2D materials for future spintronic devices.

Park, Kyoungree↗
DOE OSTI2022

Approaches for handling high-dimensional cluster expansions of ionic systems

Disordered multicomponent systems attract great interest due to their engineering design flexibility and subsequent rich space of properties. However, detailed characterization of the structure and atomic correlations remains challenging and hinders full navigation of these complex spaces. A lattice cluster expansion is one tool to obtain configurational and energetic resolution. While in theory a cluster expansion can be applied to any system of any dimensionality, the method has primarily been used in binary systems or ternary alloys. Here we apply cluster expansions in high-component ionic systems, setting up the largest cluster expansion ever attempted to our knowledge. In doing so, we address and discuss challenges specific to high-component ionic systems, namely charge state assignments, structural relaxations, and rank-deficient systems. We introduce practical procedures to make the fitting and analysis of complex systems tractable, providing guidance for future computational studies of disordered ionic systems.

25 ENERGY STORAGE↗
DOE OSTI2025

Nanoscale Structure and Interfacial Electrochemical Reactivity of Moiré-Engineered Atomic Layers

Here, the electronic properties of atomically thin van der Waals (vdW) materials can be precisely manipulated by vertically stacking them with a controlled offset (for example, a rotational offset─i.e., twist─between the layers, or a small difference in lattice constant) to generate moiré superlattices. In recent years, the application of this “twistronics” concept to interfacial electrochemistry has unveiled unique pathways for tailoring the electrochemical reactivity. Furthermore, this Account provides an overview of our work that leveraged a suite of structural characterization methods, such as interferometric four-dimensional scanning transmission electron microscopy, dark-field transmission electron microscopy, and scanning tunneling microscopy, along with nanoscale electrochemical measurement techniques, namely, scanning electrochemical cell microscopy (SECCM), to uncover and dissect the profound impact of electrode electronic structure, controlled by interlayer twist, on interfacial electron transfer kinetics.

Charge transfer↗
NASA NTRS1979

A computer program to generate equations of motion matrices, L217 (EOM). Volume 1: Engineering and usage

The equations of motion program L217 formulates the matrix coefficients for a set of second order linear differential equations that describe the motion of an airplane relative to its level equilibrium flight condition. Aerodynamic data from FLEXSTAB or Doublet Lattice (L216) programs can be used to derive the equations for quasi-steady or full unsteady aerodynamics. The data manipulation and the matrix coefficient formulation are described.

Kroll, R. I.↗
DOE OSTI2020

High-Energy Coherent X-Ray Dffraction Microscopy of Polycrystal Grains: First Steps Towards a Multi-Scale Approach

Here, we present proof-of-concept imaging measurements of a polycrystalline material that integrate the elements of conventional high-energy x-ray diffraction microscopy with coherent diffraction-imaging techniques, and that can enable in situ strain-sensitive imaging of lattice structure in ensembles of deeply embedded crystals over five decades of length scale upon full realization. We demonstrate that the combination of these two characterization methods enables a more complete picture of the crystal-lattice strain than either method is capable of providing individually. Such complementary imaging capabilities are critical to addressing questions in a variety of research areas such as materials science and engineering, chemistry, and solid-state physics. Towards this eventual goal, the following key aspects are demonstrated: (1) high-energy Bragg coherent diffraction imaging (HE BCDI) of submicron-scale crystallites at 52 keV at current third-generation synchrotron light sources, (2) HE BCDI performed in conjunction with far-field high-energy diffraction microscopy (FF HEDM) on the grains of a polycrystalline sample in a smoothly integrated manner, and (3) the orientation information of an ensemble of grains obtained via FF HEDM used to perform complementary HE BCDI on multiple Bragg reflections of a single targeted grain. The imaged structures are seen to be 477 ± 50 nm or smaller in size, with an estimated strain resolution of 2.5 x 10 -4 . These steps lay the foundation for integration of HE BCDI, which typically provides a spatial resolution tens of nanometers, into a broad suite of well-established HEDM methods, extending HEDM beyond the few-micrometer resolution bound and into the nanoscale, and positioning the approach to take full advantage of the orders-of-magnitude improvement of x-ray coherence expected at fourth-generation light sources presently being built and commissioned worldwide.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Experimental Assessment of Elastic Modulus vs. Relative Density for Stretch- and Bend-Dominated Lattices

This project was designed to study the possibility of using structural properties of lattices to replicate the material properties of certain hard to manufacture designs and use topology optimization to determine the lattice type and density required to mimic these properties. The integration of additively manufactured lattice structures with topology optimization highlights the need for well characterized mechanical properties and uncertainty analyses to insure these optimized structures respond as predicted. Stereolithographically printed octet and rhombic dodecahedron lattices were manufactured at 10%, 25% and 65% density by volume. As a separate task, yet integrated into this work, finite element analysis (FEA) was used to predict the printed lattice’s mechanical properties, which were then compared to our experimental results. After comparing FEA and experimentallymeasured elastic moduli, it was determined that the FEA provides highly reliable predictions for the modulus of these printed lattice structures. These lattices also exhibited greater tensile stiffness than that of the solid material demonstrating the flexibility that lattices provide to designing parts with designer structural properties. The accurate printing and reliable modeling of these lattices will enable topology optimization of complex parts from well-characterized rhombic dodecahedron and octet lattice structures of varying densities.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Quantum Analog Coprocessor for Correlated Electron Systems Simulation

Analog quantum simulation is an approach for studying physical systems that might otherwise be computationally intractable to simulate on classical high-performance computing (HPC) systems. The key idea behind analog quantum simulation is the realization of a physical system with a low-energy effective Hamiltonian that is the same as the low-energy effective Hamiltonian of some target system to be studied. Purpose-built nanoelectronic devices are a natural candidate for implementing the analog quantum simulation of strongly correlated materials that are otherwise challenging to study using classical HPC systems. However, realizing devices that are sufficiently large to study the properties of a non-trivial material system (e.g., those described by a Fermi-Hubbard model) will eventually require the fabrication, control, and measurement of at least 0(10) quantum dots, or other engineered quantum impurities. As a step toward large-scale analog or digital quantum simulation platforms based on nanoelectronic devices, we propose a new approach to analog quantum simulation that makes use of the large Hilbert space dimension of the electronic baths that are used to adjust the occupancy of one or a few engineered quantum impurities. This approach to analog quantum simulation allows us to study a wide array of quantum impurity models. We can further augment the computational power of such an approach by combining it with a classical computer to facilitate dynamical mean-field theory (DMFT) calculations. DMFT replaces the solution of a lattice impurity problem with the solution of a family of localized impurity problems with bath couplings that are adjusted to satisfy a self-consistency condition between the two models. In DMFT, the computationally challenging task is the high-accuracy solution of an instance of a quantum impurity model that is determined self-consistently in coordination with a mean-field calculation. We propose using one or a few engineered quantum impurities with adjustable couplings to baths to realize an analog quantum coprocessor that effects the solution of such a model through measurements of a physical quantum impurity, operating in coordination with a classical computer to achieve a self-consistent solution to a DMFT calculation. We focus on implementation details relevant to a number of technologies for which Sandia has design, fabrication, and measurement expertise. The primary technical advances outlined in this report concern the development of a supporting modeling capability. As with all analog quantum simulation platforms, the successful design and operation of individual devices depends critically on one's ability to predict the effective low-energy Hamiltonian governing its dynamics Our project has made this possible and lays the foundation for future experimental implementations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗